[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C26H36N2O8 — CID 58412107

IUPAC[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C26H36N2O8/c1-20(14-18-35-25(33)8-4-2-6-16-27-21(29)10-11-22(27)30)15-19-36-26(34)9-5-3-7-17-28-23(31)12-13-24(28)32/h10-13,20H,2-9,14-19H2,1H3
InChIKeyZEHJWRIZAUFXFM-UHFFFAOYSA-N
MW504.58 g/mol
LogP2.46
Rot. Bonds18

About [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58412107) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58412107
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C26H36N2O8/c1-20(14-18-35-25(33)8-4-2-6-16-27-21(29)10-11-22(27)30)15-19-36-26(34)9-5-3-7-17-28-23(31)12-13-24(28)32/h10-13,20H,2-9,14-19H2,1H3
InChIKeyZEHJWRIZAUFXFM-UHFFFAOYSA-N
XLogP2.46
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58412107) is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is ZEHJWRIZAUFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-20(14-18-35-25(33)8-4-2-6-16-27-21(29)10-11-22(27)30)15-19-36-26(34)9-5-3-7-17-28-23(31)12-13-24(28)32/h10-13,20H,2-9,14-19H2,1H3.
What are the key properties of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 504.58 g/mol, XLogP of 2.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58412107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).